Theoretical insights into the visible near-infrared absorption spectra of Bis(hexafluoroacetylacetonate) copper(II) in pyridine

被引：5

作者：

de Almeida, K. J. ^{[1
]}

Ramalho, T. C. ^{[1
]}

Alves, M. C. ^{[1
]}

Vahtras, O. ^{[2
]}

机构：

[1] Univ Fed Lavras, Dept Quim, Lavras, MG, Brazil

[2] Royal Inst Technol, Dept Theoret Chem, SE-10691 Stockholm, Sweden

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2012年 / 112卷 / 13期

关键词：

DFT; optical transitions; copper(II); spectroscopy; DENSITY-FUNCTIONAL THEORY; AB-INITIO; BASIS-SET; COMPLEXES; EPR;

D O I：

10.1002/qua.23273

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The density functional theory calculations were performed to investigate the specific solvent effects on the optical absorption spectrum of copper(II) hexafluoroacetylacetonate complex in pyridine. The effects of single and double coordination of pyridine molecules at axial position of bis(hexafluoroacetylacetonate) copper(II) indicate that both positions and intensities of 3d3d electronic transitions are strongly dependent on the coordination environment around the copper(II) complex. The results indicate that the nature of the electron-acceptor atoms in the equatorial ligands plays an important role in the number of solvent molecules in the first solvation shell of copper(II) acac systems. (c) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

引用

页码：2571 / 2577

页数：7

共 28 条

[1] Density Functional Theory Investigation of EPR Parameters for Tetragonal Cu(II) Model Complexes with Oxygen Ligands [J].